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	hartrees
Energy at 0K	-208.967652
Energy at 298.15K	-208.973893
HF Energy	-208.967652
Nuclear repulsion energy	120.702320

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3627	3586	34.79
2	A'	3451	3412	3.95
3	A'	3100	3065	9.15
4	A'	2995	2961	6.49
5	A'	1688	1669	239.54
6	A'	1439	1422	24.07
7	A'	1391	1375	66.98
8	A'	1338	1323	1.98
9	A'	1216	1202	84.43
10	A'	1066	1053	168.24
11	A'	979	968	38.46
12	A'	855	846	2.10
13	A'	532	526	41.45
14	A'	412	407	2.02
15	A"	3067	3032	3.76
16	A"	1428	1412	11.64
17	A"	1024	1013	5.03
18	A"	805	796	23.05
19	A"	619	612	139.87
20	A"	512	506	14.60
21	A"	120	119	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.130	0.000
C2	0.957	-1.034	0.000
N3	0.237	1.392	0.000
O4	-1.297	-0.299	0.000
H5	2.000	-0.690	0.000
H6	0.784	-1.665	0.887
H7	0.784	-1.665	-0.887
H8	1.247	1.576	0.000
H9	-1.842	0.518	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5071	1.2841	1.3655	2.1617	2.1504	2.1504	1.9091	1.8821
C2	1.5071		2.5311	2.3705	1.0988	1.1024	1.1024	2.6263	3.2003
N3	1.2841	2.5311		2.2824	2.7283	3.2300	3.2300	1.0264	2.2548
O4	1.3655	2.3705	2.2824		3.3199	2.6425	2.6425	3.1593	0.9817
H5	2.1617	1.0988	2.7283	3.3199		1.7940	1.7940	2.3877	4.0272
H6	2.1504	1.1024	3.2300	2.6425	1.7940		1.7748	3.3920	3.5279
H7	2.1504	1.1024	3.2300	2.6425	1.7940	1.7748		3.3920	3.5279
H8	1.9091	2.6263	1.0264	3.1593	2.3877	3.3920	3.3920		3.2644
H9	1.8821	3.2003	2.2548	0.9817	4.0272	3.5279	3.5279	3.2644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.134	C1	C2	H6	110.017
C1	C2	H7	110.017	C1	N3	H8	110.945
C1	O4	H9	105.439	C2	C1	N3	129.958
C2	C1	O4	111.124	N3	C1	O4	118.917
H5	C2	H6	109.182	H5	C2	H7	109.182
H6	C2	H7	107.219

All results from a given calculation for CH₃C(OH)=NH (Ethaninidic acid)

using model chemistry: PBEPBE/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.177
2	C	-0.498
3	N	-0.488
4	O	-0.375
5	H	0.171
6	H	0.203
7	H	0.203
8	H	0.254
9	H	0.354

	x	y	z	Total
	1.288	-1.123	0.000	1.709
CHELPG
AIM
ESP

	x	y	z
x	6.044	0.142	0.000
y	0.142	6.997	0.000
z	0.000	0.000	4.147

<r²>	76.145
(<r²>)^1/2	8.726

All results from a given calculation for CH3C(OH)=NH (Ethaninidic acid)

using model chemistry: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for CH₃C(OH)=NH (Ethaninidic acid)